5-(2H-1,3-Benzodioxol-5-yl)-2-[(2,6-dichlorophenyl)methyl]-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)cyclohex-2-en-1-one CAS 439112-25-1
| CAS No. | 439112-25-1 |
| Molecular Formula | C22H17Cl2N3O4 |
| Molecular Weight | 458.29 g/mol |
| Category | Pharmaceutical Standards / API Standards |
| Availability | In Stock |
Chemical Structure
Description
The assigned purity is verified by mass-balance and quantitative NMR (qNMR) approaches, with the expanded uncertainty reported at a 95% confidence level (k=2). Batch homogeneity and stability are independently assessed for every lot.
CATO supplies 5-(2H-1,3-Benzodioxol-5-yl)-2-[(2,6-dichlorophenyl)methyl]-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)cyclohex-2-en-1-one (CAS 439112-25-1), a certified reference material (molecular formula C22H17Cl2N3O4, MW 458.29 g/mol) for analytical method development and quality control.
Owing to a flavonoid core, an amide group, a hydroxyl group, an ether linkage, chlorine substitution, 5-(2H-1,3-Benzodioxol-5-yl)-2-[(2,6-dichlorophenyl)methyl]-3-hydroxy-4-(1H-1,2,4-triazol-1-yl)cyclohex-2-en-1-one is typically pale yellow to yellow crystalline powder. Its solid-state physicochemical attributes — including a molecular weight of 458.29 g/mol — guide the selection of appropriate sample preparation and analytical techniques. Halogen substitution (F/Cl/Br/I) produces a distinctive isotope pattern in mass spectrometry, a valuable aid for qualitative confirmation.
Recommended for analytical method development and validation; each product is supplied with a full Certificate of Analysis (COA) ensuring ISO 17034 metrological traceability.
Physical & Chemical Properties
| Molecular Formula | C22H17Cl2N3O4 |
| Molecular Weight | 458.29 g/mol |
| Appearance | Pale yellow to yellow crystalline powder. (slight halide-like odor, low volatility) |
| Purity | 97%+ |
| Storage | Store in a cool place (≤25°C), protect from light, keep sealed and dry |
| Solubility (reference) | Soluble in DMSO, DMF, methanol |
| Stability | May oxidize slowly on prolonged air exposure; Light-sensitive; avoid direct strong light; Hygroscopic; reseal immediately after opening; Contains ester bond; hydrolyzes under strong alkaline conditions |
| Degree of Unsaturation (DBE) | 15.0 |
| UV Absorption | UV-absorbing |
| Structural Features | Aromatic ring present |
| CAS Registry Year (est.) | 2025 |
| Halogen Content | Cl-containing |
| Nitrogen Atoms | 3 |
Related H Standards
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- 4-(2H-1,3-Benzodioxol-5-yl)-2-[(E)-2-(2-fluorophenyl)ethenyl]-5-oxo-5H-indeno[1,2-b]pyridine-3-carbonitrile (CAS 866142-83-8)
- 4-(2H-1,3-Benzodioxol-5-yl)-2-[(E)-2-(4-fluorophenyl)ethenyl]-5-oxo-5H-indeno[1,2-b]pyridine-3-carbonitrile (CAS 866136-03-0)
- 4-(2H-1,3-Benzodioxol-5-yl)-2-{[(2-fluorophenyl)methyl]sulfanyl}-1H,4H,5H-indeno[1,2-d]pyrimidin-5-one (CAS 861211-16-7)
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